Molecular dynamics simulations of the effects of sodium dodecyl sulfate on lipid bilayer

doi:10.1088/1674-1056/26/3/033103

中国物理B ›› 2017, Vol. 26 ›› Issue (3): 33103-033103.doi: 10.1088/1674-1056/26/3/033103

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Molecular dynamics simulations of the effects of sodium dodecyl sulfate on lipid bilayer

Bin Xu(徐斌), Wen-Qiang Lin(林文强), Xiao-Gang Wang(汪小刚), Song-wei Zeng(曾松伟), Guo-Quan Zhou(周国泉), Jun-Lang Chen(陈均朗)

1 School of Sciences, Zhejiang A & F University, Lin'an 311300, China;
2 School of Information and Industry, Zhejiang A & F University, Lin'an 311300, China

收稿日期:2016-11-04 修回日期:2016-12-29 出版日期:2017-03-05 发布日期:2017-03-05
通讯作者: Jun-Lang Chen E-mail:chenjunlang7955@sina.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 61575178 and 11574272), Zhejiang Provincial Natural Science Foundation of China (Grant No. LY16A040014), and the Scientific Research and Developed Fund of Zhejiang A & F University, China (Grant No. 2015FR022).

Molecular dynamics simulations of the effects of sodium dodecyl sulfate on lipid bilayer

Bin Xu(徐斌)^1,2, Wen-Qiang Lin(林文强)^1,2, Xiao-Gang Wang(汪小刚)¹, Song-wei Zeng(曾松伟)², Guo-Quan Zhou(周国泉)¹, Jun-Lang Chen(陈均朗)¹

1 School of Sciences, Zhejiang A & F University, Lin'an 311300, China;
2 School of Information and Industry, Zhejiang A & F University, Lin'an 311300, China

Received:2016-11-04 Revised:2016-12-29 Online:2017-03-05 Published:2017-03-05
Contact: Jun-Lang Chen E-mail:chenjunlang7955@sina.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 61575178 and 11574272), Zhejiang Provincial Natural Science Foundation of China (Grant No. LY16A040014), and the Scientific Research and Developed Fund of Zhejiang A & F University, China (Grant No. 2015FR022).

摘要/Abstract

摘要： Molecular dynamics simulations have been performed on the fully hydrated lipid bilayer with different concentrations of sodium dodecyl sulfate (SDS). SDS can readily penetrate into the membrane. The insertion of SDS causes a decrease in the bilayer area and increases in the bilayer thickness and lipid tail order, when the fraction of SDS is less than 28%. Through calculating the binding energy, we confirm that the presence of SDS strengthens the interactions among the DPPC lipids, while SDS molecules act as intermedia. Both the strong hydrophilic interactions between sulfate and phosphocholine groups and the hydrophobic interactions between SDS and DPPC hydrocarbon chains contribute to the tight packing and ordered alignment of the lipids. These results are in good agreement with the experimental observations and provide atomic level information that complements the experiments.

关键词: surfactant, sodium dodecyl sulfate, lipid bilayer, molecular dynamics simulations

Abstract: Molecular dynamics simulations have been performed on the fully hydrated lipid bilayer with different concentrations of sodium dodecyl sulfate (SDS). SDS can readily penetrate into the membrane. The insertion of SDS causes a decrease in the bilayer area and increases in the bilayer thickness and lipid tail order, when the fraction of SDS is less than 28%. Through calculating the binding energy, we confirm that the presence of SDS strengthens the interactions among the DPPC lipids, while SDS molecules act as intermedia. Both the strong hydrophilic interactions between sulfate and phosphocholine groups and the hydrophobic interactions between SDS and DPPC hydrocarbon chains contribute to the tight packing and ordered alignment of the lipids. These results are in good agreement with the experimental observations and provide atomic level information that complements the experiments.

Key words: surfactant, sodium dodecyl sulfate, lipid bilayer, molecular dynamics simulations

中图分类号: (Molecule transport characteristics; molecular dynamics; electronic structure of polymers)

31.15.at

47.55.dk (Surfactant effects) 73.30.+y (Surface double layers, Schottky barriers, and work functions)

徐斌, 林文强, 汪小刚, 曾松伟, 周国泉, 陈均朗. Molecular dynamics simulations of the effects of sodium dodecyl sulfate on lipid bilayer[J]. 中国物理B, 2017, 26(3): 33103-033103.

Bin Xu(徐斌), Wen-Qiang Lin(林文强), Xiao-Gang Wang(汪小刚), Song-wei Zeng(曾松伟), Guo-Quan Zhou(周国泉), Jun-Lang Chen(陈均朗). Molecular dynamics simulations of the effects of sodium dodecyl sulfate on lipid bilayer[J]. Chin. Phys. B, 2017, 26(3): 33103-033103.

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Molecular dynamics simulations of the effects of sodium dodecyl sulfate on lipid bilayer

Molecular dynamics simulations of the effects of sodium dodecyl sulfate on lipid bilayer

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